Issue 12, 2017, Issue in Progress

The role of intrinsic vacancy defects in the electronic and magnetic properties of Sr3SnO: a first-principles study

Abstract

In this study, we use first-principles electronic structure calculations to investigate the structural, electronic and magnetic properties of pristine and intrinsic vacancy containing Sr3SnO inverse perovskite. The thermodynamic stability diagram of Sr3SnO is computed which provides useful information regarding stable synthesis of this material. The limits of atomic chemical potentials of Sr, Sn and O are obtained to determine the relative stability of the formation of metal-atom and oxygen vacancies in Sr3SnO. The DFT calculations reveal Sr vacancy to be the most stable form of vacancy defect under O-rich conditions, while O and Sn vacancies are found to have low formation energies under O-poor and Sn-poor conditions, respectively. It is concluded that Sr and O vacancy containing Sr3SnO is non-magnetic, while Sn vacancy containing Sr3SnO gives rise to stable ferromagnetism. The electronic properties of pristine and Sn, O, and Sr deficient Sr3SnO are discussed. The Sn vacancy containing Sr3SnO, displays stable ferromagnetism which originates from spin-polarization of partially filled Sr dangling bonds with a predominant Sr-4d character. Our results explain the origins of experimentally observed room temperature ferromagnetism in non-stoichiometric Sr3SnO.

Graphical abstract: The role of intrinsic vacancy defects in the electronic and magnetic properties of Sr3SnO: a first-principles study

Article information

Article type
Paper
Submitted
17 Oct 2016
Accepted
12 Jan 2017
First published
20 Jan 2017
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2017,7, 6880-6888

The role of intrinsic vacancy defects in the electronic and magnetic properties of Sr3SnO: a first-principles study

J. Batool, S. M. Alay-e-Abbas, A. Ali, K. Mahmood, S. Akhtar and N. Amin, RSC Adv., 2017, 7, 6880 DOI: 10.1039/C6RA25339C

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